Gaussian 09 GINC-KIMIK2076 CBGUSER 000171826 EM64L-G09RevD.01 24-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 310.2408999999998 0 1 AuxInfo=1/0/N:12,10,5,6,22,23,20,21,8,9,17,18,14,15,25,4,24,19,16,7,13,11,3,2,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.2,17.3,18.3,19.3,21.3,22.3,23.1,24.1/rA:48OO1N1CCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C2HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;;s5s7;s6s7;s4;s1s2s7;s10;s1;s13;s13;;s14s16;s15s16;s16;s19;s19;s20;s21;s22s23;s3s24;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s14;s15;s17;s18;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21304.inp" -scrdir="/scratch/" chk=000171826.chk nprocshared=4 mem=3800MB #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000171826 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 7 8 8 9 9 10 10 10 12 12 12 13 13 14 14 15 15 16 16 16 17 18 19 19 20 20 21 21 22 22 23 23 24 11 13 11 25 5 6 10 26 8 27 28 9 29 30 8 9 11 31 32 33 34 35 12 36 37 38 39 40 14 15 17 41 18 42 17 18 19 43 44 20 21 22 45 23 46 24 47 24 48 25 1.3904 1.3969 1.2239 1.162 1.5346 1.5346 1.5276 1.0989 1.5272 1.0974 1.095 1.5272 1.0966 1.0975 1.5287 1.5288 1.4977 1.0982 1.098 1.0971 1.0969 1.0981 1.5163 1.0965 1.0968 1.0938 1.0947 1.0953 1.3772 1.3773 1.3948 1.0856 1.3949 1.0855 1.3946 1.395 1.4465 1.0865 1.0866 1.3951 1.3951 1.3948 1.0865 1.3949 1.0865 1.3948 1.0875 1.3949 1.0875 1.4289 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 11 5 5 5 6 6 10 4 4 4 8 8 27 4 4 4 9 9 29 8 8 8 9 9 11 5 5 5 7 7 32 6 6 6 7 7 34 4 4 4 12 12 36 1 1 2 10 10 10 38 38 39 1 1 14 13 13 17 13 13 18 17 17 18 14 14 16 15 15 16 16 16 20 19 19 22 19 19 23 20 20 24 21 21 24 22 22 23 1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 13 6 10 26 10 26 26 8 27 28 27 28 28 9 29 30 29 30 30 9 11 31 11 31 31 7 32 33 32 33 33 7 34 35 34 35 35 12 36 37 36 37 37 2 7 7 38 39 40 39 40 40 14 15 15 17 41 41 18 42 42 18 19 19 16 43 43 16 44 44 20 21 21 22 45 45 23 46 46 24 47 47 24 48 48 23 25 25 112.7746 110.8556 110.6718 108.2409 110.6743 107.7745 108.5154 111.6548 110.0636 111.0745 109.2816 107.5724 107.049 111.6909 109.9674 109.9028 109.1742 109.1589 106.8187 111.4466 109.8747 107.7752 109.2825 109.7634 108.6461 111.5359 108.7145 109.5557 110.5306 110.0148 106.344 111.5535 109.3759 109.3432 110.0931 110.0947 106.2343 111.3751 110.9234 109.2973 109.6034 108.6247 106.8857 127.0959 108.6868 124.2172 112.0739 111.6125 109.7002 108.7802 106.809 107.656 118.7101 118.6984 122.5915 118.7083 121.249 120.0412 118.6959 121.2479 120.0551 120.0028 120.0009 119.9963 120.002 117.3499 122.6206 119.9995 117.3575 122.616 120.0095 120.014 119.9765 120.0142 122.5945 117.3639 120.0052 122.5949 117.3727 119.998 119.1714 120.8294 120.0014 119.1712 120.8262 120.0046 119.9986 119.9968 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A89 A90 3 3 25 25 24 24 48 48 -1 -2 180.0012 estimate D2E/DX2|estimate D2E/DX2 179.9969 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 13 13 11 11 6 6 6 10 10 10 26 26 26 5 5 5 10 10 10 26 26 26 5 5 5 6 6 6 26 26 26 4 4 4 27 27 27 28 28 28 4 4 4 29 29 29 30 30 30 9 9 9 11 11 11 31 31 31 8 8 8 11 11 11 31 31 31 8 8 9 9 31 31 4 4 4 36 36 36 37 37 37 1 1 15 15 1 1 14 14 13 13 41 41 13 13 42 42 18 18 19 19 17 17 19 19 17 17 18 18 16 16 21 21 16 16 20 20 19 19 45 45 19 19 46 46 20 20 47 47 21 21 48 48 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 11 11 13 13 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 2 7 14 15 8 27 28 8 27 28 8 27 28 9 29 30 9 29 30 9 29 30 12 36 37 12 36 37 12 36 37 7 32 33 7 32 33 7 32 33 7 34 35 7 34 35 7 34 35 5 32 33 5 32 33 5 32 33 6 34 35 6 34 35 6 34 35 1 2 1 2 1 2 38 39 40 38 39 40 38 39 40 17 41 17 41 18 42 18 42 16 43 16 43 16 44 16 44 14 43 14 43 15 44 15 44 20 21 20 21 22 45 22 45 23 46 23 46 24 47 24 47 24 48 24 48 23 25 23 25 22 25 22 25 -0.0996 179.9989 89.994 -90.017 54.7826 -66.7678 174.8567 177.9817 56.4313 -61.9441 -63.2205 175.2291 56.8537 -54.73 -176.1022 66.5785 -177.9277 60.7001 -56.6192 63.5565 -57.8157 -175.135 61.3347 -61.0341 -178.6377 -175.3613 62.2699 -55.3337 -57.2966 -179.6655 62.731 -55.0046 67.1202 -177.0542 66.9971 -170.8781 -55.0525 -177.1154 -54.9907 60.8349 54.8882 176.9251 -67.1282 176.7188 -61.2444 54.7024 -66.8505 55.1863 171.1331 54.6592 -66.4129 176.4438 175.9426 54.8705 -62.2729 -65.8343 173.0935 55.9502 -54.5964 -176.2187 66.9856 -176.2241 62.1536 -54.6421 64.7225 -56.8999 -173.6956 148.7846 -31.1205 -88.6428 91.4521 31.1014 -148.8036 -71.538 50.7609 169.9946 51.5886 173.8875 -66.8788 168.0377 -69.6634 49.5704 -179.9942 0.4523 0.0173 -179.5362 -179.9971 0.389 -0.0086 -179.6225 -0.0202 -178.1619 179.5388 1.3971 0.0029 -178.1568 179.6216 1.4619 0.0151 178.0554 179.9939 -1.9658 -0.0063 178.0532 -179.9851 -1.9257 -29.9885 149.9821 149.9904 -30.039 179.9909 -1.9652 0.0202 178.0642 -179.9808 -1.928 -0.0102 178.0427 -0.0171 179.5901 -178.1615 1.4457 -0.0031 179.5958 -178.1558 1.4431 0.0038 -179.9793 -179.5968 0.4201 0.0062 179.9894 -179.5859 0.3973 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 284 288 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 19306 NPrTT= 98497 LenC2= 14141 LenP2D= 43818. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 5.17D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 Using GEDIIS/GDIIS optimizer. local minimum Step number 54 out of a maximum of 284 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00054 0.00166 0.00332 0.00409 0.00521 0.00566 0.00638 0.01122 0.01611 0.01864 0.01947 0.01969 0.02017 0.02090 0.02145 0.02153 0.02154 0.02157 0.02158 0.02161 0.02163 0.02175 0.02215 0.02217 0.02252 0.02306 0.02328 0.02546 0.02778 0.03553 0.03659 0.03793 0.03994 0.04135 0.04281 0.04489 0.04687 0.04788 0.04848 0.04970 0.05391 0.05529 0.05552 0.05633 0.05705 0.06011 0.06258 0.06892 0.07771 0.08009 0.08185 0.08319 0.08551 0.08659 0.08812 0.08977 0.12076 0.12488 0.13176 0.14158 0.15149 0.15410 0.15624 0.15861 0.15907 0.15972 0.15984 0.16004 0.16018 0.16071 0.16101 0.16360 0.18161 0.19228 0.20264 0.21721 0.22076 0.22312 0.22868 0.23074 0.23758 0.23892 0.24643 0.24988 0.25239 0.25999 0.26320 0.27378 0.27976 0.28417 0.29096 0.29478 0.30057 0.30630 0.31132 0.31393 0.33170 0.33674 0.33865 0.33893 0.33898 0.33941 0.33984 0.34027 0.34046 0.34097 0.34126 0.34130 0.34224 0.34291 0.34364 0.35056 0.35122 0.35143 0.35238 0.35268 0.35308 0.35336 0.35427 0.35448 0.39104 0.41302 0.42146 0.42481 0.42645 0.42939 0.43054 0.45284 0.46181 0.46417 0.46555 0.46784 0.47576 0.49020 0.49763 0.68859 0.87143 1.21952 RFO step: Lambda=-1.07406935D-08. 1 2 0.00128715 0.00000084 0.00000055 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 2.68333 2.69540 2.35949 2.26127 2.92929 2.92975 2.92885 2.10417 2.92051 2.09983 2.09080 2.91904 2.09391 2.09939 2.93881 2.94517 2.86655 2.08952 2.09302 2.09207 2.09186 2.09337 2.91922 2.09833 2.09664 2.08829 2.09129 2.08902 2.67534 2.67197 2.66558 2.05966 2.65524 2.06712 2.68499 2.69045 2.81235 2.07032 2.06961 2.69106 2.69118 2.65625 2.06910 2.65626 2.06925 2.68855 2.06828 2.68846 2.06831 2.71877 2.18646 1.91486 1.96563 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2.10416 2.92050 2.09982 2.09081 2.91903 2.09392 2.09939 2.93873 2.94525 2.86652 2.08952 2.09303 2.09208 2.09187 2.09336 2.91923 2.09830 2.09665 2.08830 2.09128 2.08904 2.67532 2.67200 2.66561 2.05967 2.65523 2.06712 2.68496 2.69048 2.81235 2.07033 2.06961 2.69103 2.69117 2.65626 2.06911 2.65628 2.06924 2.68855 2.06828 2.68846 2.06831 2.71879 2.18648 1.91488 1.96558 1.88097 1.93366 1.88117 1.88467 1.96204 1.89817 1.92583 1.91149 1.90115 1.86250 1.96484 1.91541 1.90117 1.90797 1.91115 1.86037 1.92143 1.92626 1.90886 1.91516 1.90136 1.89030 1.93893 1.92177 1.92001 1.89517 1.91775 1.86877 1.93513 1.92283 1.91929 1.91831 1.89459 1.87244 1.99981 1.90070 1.89296 1.91132 1.90033 1.85302 2.16691 1.91675 2.19949 1.95200 1.93682 1.93712 1.88055 1.87461 1.87963 2.20140 1.97581 2.10597 2.06885 2.10433 2.10997 2.09153 2.07455 2.11705 2.05501 2.11593 2.11225 2.13196 2.06256 2.08811 2.11304 2.07652 2.09305 2.11333 2.11254 2.05731 2.11790 2.08685 2.07798 2.11795 2.08722 2.07753 2.09673 2.10041 2.08599 2.09666 2.10056 2.08591 2.07983 2.10193 2.10143 3.14125 3.14187 -0.00942 3.12406 0.02827 -3.11607 0.95306 -1.16671 3.07912 3.11556 0.99579 -1.04156 -1.09071 3.07270 1.03535 -0.95548 -3.08476 1.16778 -3.13652 1.01739 -1.01326 1.08817 -1.04111 -3.07176 1.11921 -1.02777 -3.03713 -3.01190 1.12430 -0.88506 -0.95554 -3.10252 1.17131 -0.98408 1.11610 -3.11148 1.12807 -3.05494 -0.99933 -3.12411 -1.02394 1.03167 0.98401 3.11151 -1.11137 3.11749 -1.03820 1.02211 -1.13357 0.99392 3.05423 0.97862 -1.13723 3.10734 3.09536 0.97951 -1.05910 -1.10992 3.05741 1.01880 -0.97723 -3.10737 1.13281 -3.10059 1.05246 -0.99054 1.11586 -1.01428 -3.05728 2.17410 -0.97579 -1.98862 1.14467 0.08495 -3.06494 -1.11169 0.98886 3.07829 1.02957 3.13012 -1.06364 3.04867 -1.13396 0.95547 3.14090 0.00783 0.00225 -3.13083 -3.13910 0.01330 -0.00008 -3.13087 -0.00234 -3.10812 3.13071 0.02493 -0.00209 -3.10742 3.12843 0.02310 0.00025 3.10552 -3.14060 -0.03533 0.00200 3.10698 -3.14034 -0.03535 -0.55478 2.58667 2.58758 -0.55415 3.14028 -0.03427 -0.00118 3.10746 3.14072 -0.03442 -0.00101 3.10704 0.00235 3.13270 -3.10645 0.02391 0.00202 3.13243 -3.10622 0.02420 -0.00132 3.14006 -3.13177 0.00961 -0.00084 3.14097 -3.13134 0.01046 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000004 0.007882 0.001287 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.390076e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 7 8 8 9 9 10 10 10 12 12 12 13 13 14 14 15 15 16 16 16 17 18 19 19 20 20 21 21 22 22 23 23 24 11 13 11 25 5 6 10 26 8 27 28 9 29 30 8 9 11 31 32 33 34 35 12 36 37 38 39 40 14 15 17 41 18 42 17 18 19 43 44 20 21 22 45 23 46 24 47 24 48 25 1.42 1.4263 1.2486 1.1966 1.5501 1.5504 1.5499 1.1135 1.5455 1.1112 1.1064 1.5447 1.108 1.1109 1.5552 1.5585 1.5169 1.1057 1.1076 1.1071 1.107 1.1078 1.5448 1.1104 1.1095 1.1051 1.1067 1.1055 1.4157 1.4139 1.4106 1.0899 1.4051 1.0939 1.4208 1.4237 1.4882 1.0956 1.0952 1.424 1.4241 1.4056 1.0949 1.4056 1.095 1.4227 1.0945 1.4227 1.0945 1.4387 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 11 5 5 5 6 6 10 4 4 4 8 8 27 4 4 4 9 9 29 8 8 8 9 9 11 5 5 5 7 7 32 6 6 6 7 7 34 4 4 4 12 12 36 1 1 2 10 10 10 38 38 39 1 1 14 13 13 17 13 13 18 17 17 18 14 14 16 15 15 16 16 16 20 19 19 22 19 19 23 20 20 24 21 21 24 22 22 23 1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 13 6 10 26 10 26 26 8 27 28 27 28 28 9 29 30 29 30 30 9 11 31 11 31 31 7 32 33 32 33 33 7 34 35 34 35 35 12 36 37 36 37 37 2 7 7 38 39 40 39 40 40 14 15 15 17 41 41 18 42 42 18 19 19 16 43 43 16 44 44 20 21 21 22 45 45 23 46 46 24 47 47 24 48 48 23 25 25 125.2749 109.7134 112.6224 107.7702 110.7871 107.784 107.9857 112.4155 108.7584 110.3388 109.5211 108.9292 106.7142 112.5766 109.7464 108.926 109.3186 109.5013 106.5926 110.0897 110.3614 109.3662 109.7361 108.945 108.3048 111.0909 110.1096 110.0098 108.5822 109.8779 107.0758 110.8749 110.1692 109.9678 109.9104 108.5541 107.2815 114.5844 108.9022 108.4556 109.5096 108.8826 106.1687 124.1542 109.8172 126.027 111.8393 110.9746 110.9882 107.7471 107.4077 107.6947 126.1335 113.203 120.6633 118.535 120.5694 120.8938 119.8363 118.8643 121.2965 117.741 121.237 121.022 122.1547 118.1766 119.637 121.0696 118.9746 119.9232 121.0896 121.0381 117.8723 121.3475 119.5698 119.0561 121.3515 119.5891 119.032 120.1346 120.3443 119.518 120.13 120.353 119.514 119.1639 120.433 120.4031 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A89 3 25 24 48 -1 179.9819 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 13 13 11 11 6 6 6 10 10 10 26 26 26 5 5 5 10 10 10 26 26 26 5 5 5 6 6 6 26 26 26 4 4 4 27 27 27 28 28 28 4 4 4 29 29 29 30 30 30 9 9 9 11 11 11 31 31 31 8 8 8 11 11 11 31 31 31 8 8 9 9 31 31 4 4 4 36 36 36 37 37 37 1 1 15 15 1 1 14 14 13 13 41 41 13 13 42 42 18 18 19 19 17 17 19 19 17 17 18 18 16 16 21 21 16 16 20 20 19 19 45 45 19 19 46 46 20 20 47 47 21 21 48 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 11 11 13 13 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 2 7 14 15 8 27 28 8 27 28 8 27 28 9 29 30 9 29 30 9 29 30 12 36 37 12 36 37 12 36 37 7 32 33 7 32 33 7 32 33 7 34 35 7 34 35 7 34 35 5 32 33 5 32 33 5 32 33 6 34 35 6 34 35 6 34 35 1 2 1 2 1 2 38 39 40 38 39 40 38 39 40 17 41 17 41 18 42 18 42 16 43 16 43 16 44 16 44 14 43 14 43 15 44 15 44 20 21 20 21 22 45 22 45 23 46 23 46 24 47 24 47 24 48 24 48 23 25 23 25 22 25 22 -0.557 178.993 1.6013 -178.5593 54.6091 -66.846 176.4221 178.5082 57.0531 -59.6788 -62.4904 176.0546 59.3226 -54.7478 -176.7472 66.9043 -179.7126 58.288 -58.0605 62.343 -59.6564 -176.0049 64.0589 -58.9554 -174.0792 -172.6382 64.3475 -50.7763 -54.8168 -177.8311 67.0451 -56.3845 63.9423 -178.2749 64.6341 -175.0391 -57.2562 -178.9957 -58.6689 59.114 56.3827 178.2778 -63.6766 178.624 -59.481 58.5647 -64.942 56.9531 174.9987 56.0723 -65.1549 178.0395 177.3555 56.1282 -60.6774 -63.5963 175.1765 58.3708 -55.9931 -178.0393 64.9056 -177.6491 60.3047 -56.7503 63.931 -58.1152 -175.1702 124.4984 -55.9621 -114.0085 65.531 4.8068 -175.6536 -63.7007 56.6521 176.3688 58.9859 179.3388 -60.9446 174.6706 -64.9765 54.7401 179.96 0.4462 0.1316 -179.3822 -179.8549 0.7641 -0.0057 -179.3866 -0.1349 -178.0783 179.3772 1.4338 -0.1228 -178.0424 179.2427 1.3231 0.0115 177.9257 -179.9426 -2.0284 0.1191 178.0192 -179.9267 -2.0266 -31.7838 148.2189 148.2636 -31.7338 179.9323 -1.9618 -0.0702 178.0356 179.9436 -1.9785 -0.0538 178.024 0.1336 179.4876 -177.9817 1.3722 0.1134 179.4742 -177.9749 1.3859 -0.0725 179.9078 -179.4318 0.5486 -0.0493 179.9704 -179.4154 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 310.2408999999998 AuxInfo=1/0/N:12,10,5,6,22,23,20,21,8,9,17,18,14,15,25,4,24,19,16,7,13,11,3,2,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.2,17.3,18.3,19.3,21.3,22.3,23.1,24.1/rA:48OO1N1CCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C2HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;;s5s7;s6s7;s4;s1s2s7;s10;s1;s13;s13;;s14s16;s15s16;s16;s19;s19;s20;s21;s22s23;s3s24;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s14;s15;s17;s18;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.341769 0.000000 10.978007 11.150388 0.000000 5.255443 4.808801 15.833356 0.000000 4.828318 4.294504 15.338031 1.534591 0.000000 4.464325 4.576267 15.151677 1.534571 2.527184 0.000000 2.347516 2.408897 13.063176 2.962659 2.526562 2.526911 0.000000 3.620303 2.814390 13.840076 2.533187 1.527214 2.952430 1.528742 0.000000 3.117726 3.228211 13.633140 2.533726 2.952644 1.527232 1.528828 2.526553 0.000000 6.629696 6.324888 17.335734 1.527610 2.518665 2.518687 4.366590 3.881818 3.882175 0.000000 1.390390 1.223902 11.587415 4.320658 3.840099 3.834489 1.497744 2.477317 2.468370 5.790587 0.000000 7.642685 6.985044 18.128295 2.514179 2.997497 3.869277 5.301322 4.414137 5.047227 1.516269 6.645485 0.000000 1.396854 2.687458 9.581154 6.528405 6.074290 5.763791 3.624817 4.735842 4.329970 7.950833 2.321214 8.911252 0.000000 2.386689 3.295772 9.000785 7.375089 6.670994 6.780590 4.424148 5.278598 5.415790 8.780089 3.137671 9.622148 1.377238 0.000000 2.386631 3.297322 9.001398 7.120253 6.913837 6.220624 4.424140 5.609351 4.728559 8.557358 3.137791 9.579554 1.377338 2.416068 0.000000 4.150616 4.698988 6.827392 9.144544 8.666474 8.417474 6.293514 7.227406 6.926600 10.612324 4.860990 11.499589 2.753762 2.415787 2.416159 0.000000 3.658443 4.282186 7.620814 8.666583 7.987865 8.061482 5.738451 6.550635 6.639680 10.102675 4.362805 10.922178 2.384935 1.394845 2.789859 1.394637 0.000000 3.658386 4.283463 7.621433 8.450870 8.191831 7.596604 5.738494 6.820041 6.092188 9.909800 4.362939 10.884768 2.384925 2.789679 1.394911 1.395035 2.415961 0.000000 5.597073 5.996556 5.380935 10.546736 10.062427 9.833383 7.719209 8.600346 8.330985 12.026898 6.267792 12.886558 4.200219 3.739087 3.739392 1.446457 2.460607 2.460893 0.000000 6.409632 6.540313 4.836363 11.240338 10.609129 10.674792 8.411730 9.109665 9.185775 12.729497 6.945690 13.472893 5.044697 4.282232 4.836873 2.461110 2.909473 3.677213 1.395097 0.000000 6.409830 6.960261 4.836525 11.343542 11.004060 10.501700 8.579202 9.582541 9.001077 12.808781 7.165584 13.753392 5.044872 4.836586 4.282707 2.461146 3.676879 2.909893 1.395074 2.416073 0.000000 7.783945 7.878395 3.503094 12.604825 11.986472 12.032514 9.794507 10.480996 10.533381 14.100812 8.321668 14.833930 6.407699 5.665781 6.095926 3.739595 4.282222 4.836891 2.416331 1.394842 2.789859 0.000000 7.784143 8.230420 3.503170 12.697028 12.337453 11.879305 9.938764 10.894569 10.372791 14.172510 8.506122 15.089233 6.407864 6.095566 5.666328 3.739612 4.836467 4.282711 2.416264 2.789694 1.394914 2.415974 0.000000 8.387107 8.634247 2.590900 13.278363 12.786852 12.584257 10.485328 11.300565 11.070647 14.772994 9.016922 15.592527 6.990254 6.442776 6.443267 4.236491 5.079355 5.079855 2.790034 2.415853 2.416056 1.394773 1.394888 0.000000 9.815995 10.017188 1.162012 14.685889 14.192052 13.999122 11.906316 12.698543 12.482414 16.185240 10.433305 16.988948 8.419142 7.850861 7.851421 5.665380 6.476137 6.476705 4.218923 3.722513 3.722680 2.445405 2.445481 1.428888 0.000000 5.549901 4.687717 15.710959 1.098949 2.149050 2.142948 3.333437 2.780862 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2.467162 2.821796 1.405633 2.453732 0.000000 8.610448 9.495517 2.635326 13.974182 13.299327 13.186823 10.967992 11.882575 11.757430 15.405333 9.600170 16.404538 7.192302 6.613204 6.601538 4.348977 5.229149 5.226834 2.860744 2.451093 2.450999 1.422718 1.422669 0.000000 10.048930 10.903233 1.196613 15.411157 14.733047 14.617984 12.406173 13.311726 13.185095 16.843764 11.033515 17.840524 8.631015 8.031158 8.019699 5.787690 6.637070 6.634156 4.299458 3.767745 3.767434 2.483474 2.483060 1.438713 0.000000 5.751680 4.766377 16.741720 1.113476 2.167080 2.167478 3.395100 2.812966 2.814659 2.169727 4.549321 2.795307 7.053747 7.538294 8.108673 9.828616 8.945519 9.425773 11.294205 11.908204 12.252709 13.310556 13.621532 14.124894 15.552708 0.000000 4.844651 5.066286 15.953984 2.178390 1.111181 2.817162 2.834200 2.184232 3.395560 2.790080 4.233864 3.496215 6.233084 7.146892 6.899958 9.021593 8.487630 8.281802 10.493072 11.425192 11.147736 12.799250 12.550932 13.331928 14.762827 3.083449 0.000000 5.639813 5.132145 16.580398 2.195265 1.106406 3.502662 3.508358 2.173014 3.981103 2.833646 4.688414 2.835205 6.946669 7.579319 7.847838 9.694136 8.947122 9.172101 11.151237 11.969714 11.902235 13.345792 13.285382 13.970549 15.394275 2.500291 1.779330 0.000000 5.544823 5.197567 16.398757 2.189106 3.499517 1.108050 3.513205 3.978378 2.178602 2.779034 4.687026 4.190149 6.832228 7.522512 7.660473 9.545744 8.861709 8.977982 10.992080 11.606785 11.937868 12.996466 13.294332 13.797502 15.216146 2.494786 3.828775 4.351246 0.000000 4.771127 5.101698 15.831678 2.180620 2.820099 1.110947 2.833868 3.393478 2.183122 2.765512 4.227530 4.251846 6.148845 7.103560 6.763659 8.917531 8.425912 8.144163 10.382990 11.187676 11.163433 12.571174 12.549152 13.214254 14.642406 3.085056 2.646713 3.834634 1.779053 0.000000 2.365054 3.314852 13.549334 3.409651 2.823086 2.817947 1.105725 2.186678 2.184162 4.615566 2.139446 5.731063 3.781575 4.835309 4.426914 6.589029 6.138254 5.826381 8.068749 8.979688 8.788345 10.357616 10.191146 10.919542 12.354955 4.060592 2.648998 3.824303 3.823941 2.644256 0.000000 3.989502 2.763914 14.597099 2.857075 2.189115 3.381235 2.177840 1.107576 2.814892 4.294974 2.719185 4.762898 5.121394 5.448758 6.292937 7.774147 6.828557 7.513014 9.207592 9.856501 10.133704 11.237078 11.482847 12.000668 13.416242 2.645009 3.102865 2.503420 4.205815 4.069944 3.089889 0.000000 3.518283 3.323880 14.124383 3.527413 2.187460 3.978546 2.194288 1.107074 3.515380 4.760862 2.775733 5.237269 4.672410 5.294571 5.583348 7.306010 6.602977 6.834425 8.736930 9.601910 9.454258 10.955820 10.826430 11.528265 12.943609 3.820055 2.504029 2.504540 5.026465 4.219479 2.512950 1.781132 0.000000 3.353031 3.415757 13.898851 3.530018 3.982766 2.188738 2.197586 3.514845 1.106964 4.736668 2.764226 6.088303 4.488793 5.201429 5.305211 7.095950 6.475045 6.559819 8.520883 9.132786 9.488033 10.514918 10.826249 11.306022 12.719355 3.822439 4.221439 5.028987 2.515372 2.503364 2.508331 3.823210 4.361553 0.000000 3.905867 2.833089 14.470216 2.855310 3.381962 2.186755 2.180555 2.813172 1.107762 4.275107 2.714658 5.332924 5.025015 5.398051 6.149841 7.659933 6.758127 7.367867 9.088784 9.588480 10.156362 10.984719 11.486501 11.876685 13.290509 2.642787 4.069239 4.205006 2.506764 3.100772 3.088417 2.622236 3.822378 1.783553 0.000000 6.812299 6.841438 18.033795 2.179476 2.807111 2.817227 4.593826 4.234965 4.242732 1.110387 6.104558 2.182896 8.238335 9.145939 8.889516 11.066292 10.515501 10.293923 12.549436 13.406109 13.269615 14.797510 14.673156 15.403091 16.839113 3.086514 2.558283 3.166054 3.171807 2.572307 4.489344 4.814132 4.902848 4.914470 4.818066 0.000000 7.327723 6.905039 18.487381 2.172982 3.519587 2.699684 5.004367 4.738995 4.163051 1.109496 6.402931 2.174100 8.715131 9.445314 9.529765 11.532829 10.835575 10.907228 13.012012 13.713381 13.880380 15.115838 15.268225 15.860200 17.294151 2.529734 3.768819 3.858432 2.462090 2.982104 5.213459 4.974933 5.648217 4.810718 4.409955 1.774843 0.000000 7.698196 7.216933 18.793955 2.919082 2.901734 4.366853 5.420814 4.333816 5.432014 2.208543 6.761484 1.105075 9.066236 9.757261 9.901451 11.863830 11.142865 11.265969 13.335776 14.157249 14.075851 15.543875 15.469666 16.173544 17.603563 3.208195 3.129912 2.280556 4.837521 4.574505 5.608889 4.577561 4.761509 6.403526 5.651507 2.540645 3.107665 0.000000 8.083303 7.185215 19.146121 2.852878 3.528879 4.242794 5.699100 4.745487 5.301614 2.198854 6.949589 1.106664 9.423539 9.952001 10.409533 12.219549 11.358880 11.756034 13.690466 14.363123 14.575275 15.761506 15.956440 16.526740 17.956151 2.589926 4.134317 3.102269 4.365695 4.785043 6.143217 4.650526 5.447445 6.263327 5.227848 3.109715 2.557748 1.786461 0.000000 8.824329 8.343988 20.044298 3.555294 4.179295 4.741941 6.465183 5.653104 6.083798 2.198121 7.879898 1.105464 10.228549 10.950196 11.041739 13.066663 12.353385 12.431566 14.552927 15.335395 15.335617 16.735999 16.736328 17.410831 18.848463 3.794860 4.339237 3.857974 4.836199 4.907522 6.628137 5.862934 6.267315 6.922716 6.286781 2.540630 2.491071 1.781624 1.786179 0.000000 2.819229 2.219909 9.919745 7.077575 6.555682 6.560845 4.341033 5.050435 5.059414 8.612691 2.827782 9.463273 2.182145 1.089928 3.447438 3.464794 2.180917 3.924916 4.715036 5.089074 5.908411 6.456109 7.123916 7.371313 8.756164 6.984582 6.969956 7.170048 7.187731 6.974778 4.856079 4.862885 5.007564 5.022307 4.875350 8.906501 9.058515 9.339662 9.393081 10.527583 0.000000 2.528769 4.798528 9.926813 7.467474 6.784090 6.624928 4.627783 5.754876 5.567654 8.660768 3.946155 9.791654 2.165426 3.439581 1.093872 3.460343 3.904363 2.183501 4.716349 5.907268 5.096478 7.125471 6.464810 7.377103 8.762849 8.003338 6.487957 7.638490 7.404323 6.313926 4.077991 6.391151 5.513479 5.173470 6.220844 8.403433 9.179454 9.577021 10.202355 10.665136 4.337985 0.000000 4.679048 4.706682 7.510363 9.521746 8.942276 8.913654 6.671912 7.434124 7.401339 11.042660 5.165971 11.920547 3.414993 2.156239 3.905862 2.181410 1.095564 3.432930 2.753330 2.763817 4.068890 4.053165 5.040141 5.045020 6.374028 9.467549 9.249898 9.547891 9.512241 9.220607 6.990706 7.306229 7.240055 7.181677 7.275101 11.265531 11.483093 11.756486 11.874217 12.979989 2.487800 4.999417 0.000000 4.530917 6.364433 7.508236 9.833394 9.135387 8.973339 6.881763 7.955444 7.769765 11.097838 5.873963 12.204297 3.425799 3.929768 2.159774 2.186789 3.434022 1.095188 2.756673 4.072659 2.763031 5.042243 4.051523 5.044889 6.372751 10.260652 8.916705 9.931865 9.685365 8.743011 6.494115 8.426700 7.629672 7.294347 8.249676 10.889571 11.592631 11.970810 12.545634 13.112259 5.019683 2.504062 4.349246 0.000000 6.381075 6.697996 5.726887 11.389339 10.925733 10.587453 8.513201 9.466346 9.072968 12.882489 7.053652 13.881079 5.023585 4.053997 5.032739 2.752047 2.762544 4.067727 2.183043 1.094923 3.435952 2.160920 3.916326 3.437320 4.641930 11.374226 11.163265 11.620297 11.080752 10.817160 8.721388 9.395570 9.332740 8.638424 8.991218 13.054527 13.230439 13.784512 13.863559 14.911756 4.550086 6.045486 2.269313 4.575498 0.000000 6.286061 7.777699 5.725845 11.655800 10.813209 10.941148 8.660280 9.529937 9.677763 12.973176 7.510797 13.958352 5.025971 5.047819 4.046918 2.751425 4.064728 2.757062 2.183371 3.436140 1.095000 3.916273 2.160726 3.437140 4.641360 12.005340 10.647667 11.484505 11.701205 10.782905 8.369925 9.894454 9.045103 9.308606 10.043892 12.807124 13.542162 13.626820 14.246059 14.909347 6.050856 4.560902 4.570522 2.266514 4.348329 0.000000 8.748813 9.157881 3.551466 13.862048 13.350568 13.053375 10.955050 11.883534 11.548053 15.349947 9.501591 16.343428 7.348467 6.457543 7.114379 4.709119 5.086513 5.902029 3.457649 2.174424 3.916134 1.094489 3.444870 2.180926 2.706118 13.857882 13.547230 14.023042 13.545477 13.240893 11.102668 11.824011 11.674768 11.083708 11.480711 15.490557 15.708085 16.213714 16.333800 17.375585 6.975390 8.042658 4.550993 6.049957 2.490460 5.010747 0.000000 8.679107 9.980147 3.550049 14.082226 13.262836 13.337398 11.070202 11.940249 12.025360 15.425384 9.847911 16.412126 7.349973 7.128173 6.449456 4.708662 5.901494 5.081508 3.457817 3.916268 2.174533 3.444863 1.094503 2.180850 2.705405 14.382586 13.128107 13.918195 14.050898 13.206301 10.826918 12.232249 11.455381 11.605685 12.320858 15.280344 15.968317 16.085364 16.664137 17.375417 8.042566 6.987016 6.047401 4.547768 5.010814 2.490253 4.348187 0.000000 1.3229549 0.0505328 0.0499666 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 267 267 268 269 269 MxSgAt= 48 MxSgA2= 48. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 19306 NPrTT= 98497 LenC2= 13719 LenP2D= 42463. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 5.87D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 267 268 268 268 268 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1055.42732659639 -1055.43011594013 -0.002789343739 -1055.72003358778 -0.289917647650 -1054.87954156183 0.840492025952 -1055.83910803962 -0.959566477793 -1055.91190974479 -0.072801705165 -1055.91549688477 -0.003587139989 -1055.91561033084 -0.000113446070 -1055.91570018167 -0.000089850823 -1055.91570885729 -0.000008675620 -1055.91587600589 -0.000167148607 -1055.91588699130 -0.000010985403 -1055.91588593428 0.000001057015 -1055.91588715408 -0.000001219799 -1055.91588716710 -0.000000013021 -1055.91588716872 -0.000000001613 -1055.91588716878 -0.000000000066 -1055.91588716880 -0.000000000018 -1055.91588717 18 1.052236178850e+03 -6.303059498597e+03 2.271677133592e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 285046 IEndB= 285046 NGot= 498073600 MDV= 497893107 LenX= 497893107 LenY= 497805050 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 2.25831249e+00 -4.21576022e-01 -6.84363088e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.003601415 -0.003120973 -0.005973654 -0.024605955 0.011612111 0.023780829 -0.073817402 0.004669781 0.012162762 0.002082440 -0.002482907 -0.010296236 -0.005743149 0.000929894 0.002035165 -0.002110135 0.002011951 0.001635938 0.003038711 0.008760493 -0.001879205 0.003505046 0.004506093 0.003085606 0.000552541 -0.011426209 0.000722514 -0.001338197 -0.001435013 0.006587005 0.039703775 -0.003357186 -0.014617123 0.013637465 0.002934022 -0.001040230 0.001953162 -0.005187064 -0.006651976 -0.008650257 0.016037235 -0.009138930 -0.008055147 -0.015989709 0.009787325 -0.005333209 0.000210033 0.001251750 0.010448748 0.010292822 -0.009119299 0.011158637 -0.012266058 0.004298625 0.006943606 -0.000435278 -0.001187727 -0.013377318 0.013262551 0.002132651 -0.015006866 -0.011384184 0.002529933 0.005687567 0.017338948 -0.001583606 0.003521546 -0.017838978 0.000047586 -0.019273652 0.001120811 0.003187907 0.063279588 -0.004024689 -0.010426187 -0.000525887 0.000869727 0.008366127 0.003612422 -0.001337700 -0.007969903 0.005212856 0.004207192 0.002130589 0.003204944 -0.005889748 0.002948262 0.002539250 -0.000099419 -0.007764221 0.000081869 -0.004480488 -0.005774662 -0.003675467 -0.000971159 0.005034951 -0.003346404 0.005308577 -0.002687390 -0.004357726 -0.004794532 -0.003214343 -0.001452600 0.002440973 0.006968637 -0.000727137 -0.001233865 -0.007948726 0.001845420 -0.007854258 0.001781777 -0.001491744 0.006440775 -0.001633703 -0.001959302 0.001610794 0.006766933 0.008015982 0.000746193 0.001039684 0.005032163 0.002890926 -0.002662124 0.005371699 -0.003258162 0.001570169 -0.006376368 0.002243922 -0.000499880 -0.005944024 -0.001308379 0.002616274 0.006228431 0.001745507 -0.000574427 0.005758135 -0.002567005 -0.001325354 -0.004219954 0.003159499 0.000859659 -0.004629519 -0.002607868 0.000640243 0.073817402 0.011215229 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1055.94301845732 -1055.94304197353 -0.000023516217 -1055.94304145580 0.000000517735 -1055.94304206992 -0.000000614119 -1055.94304209459 -0.000000024672 -1055.94304209783 -0.000000003246 -1055.94304209830 -0.000000000467 -1055.94304209833 -0.000000000031 -1055.94304209836 -0.000000000023 -1055.94304210 9 1.050464141301e+03 -6.194964868821e+03 2.218653110368e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 285046 IEndB= 285046 NGot= 498073600 MDV= 497893107 LenX= 497893107 LenY= 497805050 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.828340 -18.775800 -14.018129 -10.042030 -9.986355 -9.958909 -9.950965 -9.944004 -9.936272 -9.936136 -9.935157 -9.929442 -9.929183 -9.926596 -9.925135 -9.925018 -9.923949 -9.921203 -9.904478 -9.902753 -9.901520 -9.896689 -9.895542 -9.893337 -9.884316 -1.024041 -0.954797 -0.840207 -0.812869 -0.794519 -0.770187 -0.738693 -0.719241 -0.704647 -0.696373 -0.690037 -0.677045 -0.661230 -0.623263 -0.589777 -0.586806 -0.568878 -0.559083 -0.554247 -0.532728 -0.516711 -0.513562 -0.499505 -0.476656 -0.463556 -0.449319 -0.432501 -0.424758 -0.419296 -0.416745 -0.412307 -0.405492 -0.402269 -0.401329 -0.392051 -0.391769 -0.383571 -0.376711 -0.369846 -0.367199 -0.359782 -0.348275 -0.342378 -0.339307 -0.337370 -0.328491 -0.326905 -0.316811 -0.316738 -0.310634 -0.307463 -0.303935 -0.302962 -0.297740 -0.296152 -0.290560 -0.277268 -0.269113 -0.261025 -0.254099 -0.253123 -0.246167 -0.237034 -0.214357 -0.097931 -0.065808 -0.063841 -0.054571 -0.031140 -0.016310 0.027208 0.048339 0.070020 0.078906 0.081729 0.082103 0.085685 0.092717 0.098681 0.101518 0.102496 0.103984 0.116557 0.119359 0.129131 0.130174 0.138947 0.140309 0.142725 0.146745 0.151003 0.152263 0.158281 0.161200 0.164241 0.167568 0.174807 0.179767 0.180592 0.185531 0.187367 0.187752 0.195641 0.200898 0.203891 0.205200 0.209697 0.215890 0.218907 0.222175 0.224518 0.234039 0.235975 0.248316 0.251142 0.256187 0.258435 0.275250 0.276268 0.282122 0.285192 0.288529 0.293272 0.296158 0.301617 0.308337 0.311692 0.314892 0.317244 0.322169 0.327814 0.335094 0.338278 0.343227 0.347393 0.350780 0.353626 0.355469 0.359075 0.361961 0.364845 0.365415 0.371362 0.373813 0.378793 0.383308 0.390266 0.398448 0.402317 0.405026 0.406892 0.413891 0.419285 0.434646 0.438100 0.440834 0.445417 0.453104 0.457395 0.459876 0.469761 0.475333 0.478306 0.480684 0.492425 0.499147 0.502667 0.511736 0.514773 0.523530 0.529883 0.540303 0.555275 0.564551 0.581438 0.592472 0.610490 0.614022 0.617336 0.624220 0.630446 0.632109 0.643306 0.672309 0.687930 0.702376 0.714962 0.727326 0.739914 0.747023 0.761148 0.773294 0.784580 0.801766 0.820162 0.831966 0.840042 0.852469 0.885064 0.889150 0.905504 0.917753 0.933323 0.936666 0.952955 0.955605 0.960268 0.971833 0.981574 0.993483 0.996956 1.008322 1.012624 1.030483 1.036697 1.044169 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0.00130 0.00037 0.00033 -0.01501 -0.00388 0.00592 0.00177 -0.02642 -0.00811 0.02092 -0.00104 0.05389 -0.06989 0.02213 -0.00190 0.00312 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S 1.13235 0.85931 0.94891 0.89343 0.99949 1.20952 1.22432 0.18880 0.38747 0.44464 1.13252 0.85914 0.97705 0.85280 1.30356 1.05121 1.02570 0.42037 0.24954 0.34571 1.16045 0.82962 0.95320 0.76612 1.06406 0.82345 0.81382 0.15834 0.22916 0.22305 1.17435 0.81416 0.72427 0.54164 0.86226 0.88258 0.86416 -0.01924 0.06958 0.03919 1.17429 0.81419 0.72163 0.63981 0.86544 0.91177 0.88142 0.09191 0.21290 0.14378 1.17430 0.81418 0.72203 0.63969 0.86093 0.88634 0.90869 0.07889 0.15915 0.20597 1.17429 0.81404 0.72486 0.60455 0.84360 0.90737 0.88781 -0.00064 0.11505 0.06627 1.17429 0.81420 0.72170 0.65132 0.86131 0.88583 0.90978 0.09152 0.15246 0.20269 1.17430 0.81419 0.72244 0.64927 0.87153 0.92434 0.85879 0.11021 0.21480 0.12231 1.17431 0.81422 0.72297 0.63900 0.86082 0.88167 0.90874 0.08504 0.14545 0.17214 1.17471 0.81372 0.80784 0.30605 0.87960 0.80102 0.73219 0.08888 0.08662 0.14942 1.17425 0.81436 0.72381 0.69026 0.89702 0.89425 0.91131 0.19325 0.19014 0.22467 1.17446 0.81400 0.77414 0.32599 0.73395 0.93802 0.85364 -0.07420 -0.04917 0.14227 1.17435 0.81404 0.75012 0.55794 0.92682 0.90300 0.79869 0.02032 0.15826 0.22390 1.17435 0.81404 0.74906 0.56865 0.92709 0.89736 0.80200 0.09001 0.17767 0.22512 1.17434 0.81387 0.75254 0.45499 0.90315 0.89221 0.81204 -0.12108 -0.19692 0.15636 1.17438 0.81395 0.74945 0.58493 0.92261 0.90238 0.78662 0.07634 0.14579 0.22607 1.17438 0.81401 0.75108 0.55935 0.92284 0.90126 0.79008 0.08427 0.14063 0.22744 1.17439 0.81384 0.75750 0.45477 0.91331 0.80039 0.87602 -0.12007 0.12576 -0.15126 1.17437 0.81400 0.75100 0.56186 0.92382 0.80264 0.89053 0.07259 0.21965 0.16676 1.17437 0.81400 0.75083 0.56240 0.92357 0.80395 0.88954 0.07429 0.22379 0.16306 1.17440 0.81399 0.75355 0.57486 0.92774 0.79575 0.88009 0.10371 0.20534 0.15173 1.17440 0.81399 0.75360 0.57379 0.92774 0.79469 0.88123 0.10404 0.20123 0.15567 1.17431 0.81409 0.75492 0.39341 0.86584 0.85564 0.90606 -0.08768 0.08107 -0.15177 1.17460 0.81363 0.78700 0.33415 0.95498 0.78807 0.78598 0.13919 0.22849 0.25417 0.51495 0.29241 0.51273 0.29591 0.51552 0.26884 0.51414 0.28088 0.51269 0.29359 0.51313 0.23410 0.51111 0.26381 0.51459 0.27518 0.51470 0.27379 0.51158 0.26377 0.51340 0.29151 0.51435 0.28726 0.51274 0.26774 0.51054 0.27825 0.51091 0.27235 0.50577 0.19044 0.51152 0.22958 0.51579 0.24344 0.51617 0.24129 0.51540 0.23752 0.51554 0.23934 0.51330 0.23030 0.51335 0.23060 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.288238 -0.217611 -0.021258 0.047067 -0.457131 -0.450175 -0.137205 -0.465102 -0.462182 -0.404377 0.159955 -0.713310 0.366905 -0.327428 -0.425358 0.358494 -0.382523 -0.365337 0.355360 -0.377218 -0.379801 -0.381155 -0.380394 0.394112 -0.260258 0.192645 0.191353 0.215642 0.204976 0.193720 0.252770 0.225084 0.210234 0.211508 0.224653 0.195084 0.198394 0.219519 0.211209 0.216739 0.303791 0.258893 0.240776 0.242538 0.247081 0.245118 0.256397 0.256048 0.00000 2.59157879e+00 -5.98325375e-01 -1.93767422e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.5871 -1.5208 -0.4925 6.7783 -200.9053 -146.6344 -143.4669 -2.5303 -1.7263 5.3427 -37.2365 17.0345 20.2020 -2.5303 -1.7263 5.3427 847.7850 -18.1137 -10.0777 -43.0175 -14.5990 23.6150 -51.9710 -7.9131 -10.2435 -35.3964 -35833.2334 -701.0091 -707.5736 -159.4332 -547.4640 -195.6440 -59.0781 -386.6494 -63.4260 -4597.8320 -4410.3717 -224.5483 138.0531 -144.1448 -53.1663 0 -1055.9430421 4.933E-9 6.647E-6 -27.6843936,12.6647283,15.0196654,-1.8812496,-1.2834418,3.9721944 C01 [X(C22H23N1O2)] 2.5915788 -0.5983254 -0.1937674 @ -0.000005130 0.000013712 0.000022679 0.000003259 -0.000005734 0.000010147 -0.000003680 0.000000292 0.000002459 -0.000002643 -0.000006079 -0.000000470 0.000008170 -0.000003743 0.000007319 -0.000002559 0.000009846 -0.000005618 -0.000001836 0.000021923 -0.000006433 -0.000005264 -0.000018228 0.000013036 0.000001090 -0.000004625 0.000001714 0.000000906 -0.000006861 -0.000003726 -0.000006859 -0.000017019 -0.000023603 -0.000003785 0.000002091 0.000005145 0.000009185 0.000006125 -0.000015171 0.000014237 -0.000014989 0.000001878 -0.000006712 -0.000002696 -0.000003797 0.000008011 0.000013999 -0.000000931 -0.000018044 0.000002849 0.000000547 0.000000966 -0.000009095 0.000003079 -0.000009765 -0.000006058 0.000005888 0.000010687 -0.000001897 0.000003044 0.000002275 0.000005783 -0.000010880 -0.000005117 0.000000883 0.000001652 -0.000002749 0.000004569 -0.000003465 0.000005878 -0.000005031 0.000005901 0.000000434 0.000009875 -0.000003422 0.000002811 -0.000003217 0.000000430 -0.000002471 0.000003724 -0.000000789 -0.000003461 0.000003349 -0.000003356 0.000002860 -0.000005522 -0.000001137 -0.000002381 -0.000006104 -0.000001158 0.000000317 0.000000078 -0.000000781 0.000002944 0.000005266 0.000001575 0.000000183 0.000006819 -0.000001618 -0.000001357 -0.000007355 0.000002209 -0.000000902 -0.000005513 -0.000002491 -0.000001782 0.000007718 -0.000004031 0.000003472 -0.000006754 -0.000002009 0.000003115 0.000000416 -0.000000582 -0.000003298 -0.000004410 0.000002551 0.000003312 -0.000001026 -0.000000046 0.000002334 0.000003131 0.000002966 0.000000796 0.000003505 -0.000004001 -0.000001438 0.000000816 0.000008218 -0.000001221 0.000003088 -0.000003258 0.000006713 0.000000625 -0.000000373 -0.000000458 0.000006780 0.000000209 0.000000205 -0.000000143 0.000001528 -0.000001248 0.000004840 -0.000001027 310.2408999999998 AuxInfo=1/0/N:12,10,5,6,22,23,20,21,8,9,17,18,14,15,25,4,24,19,16,7,13,11,3,2,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.2,17.3,18.3,19.3,21.3,22.3,23.1,24.1/rA:48OO1N1CCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C2HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;;s5s7;s6s7;s4;s1s2s7;s10;s1;s13;s13;;s14s16;s15s16;s16;s19;s19;s20;s21;s22s23;s3s24;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s14;s15;s17;s18;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000171826 EM64L-G09RevD.01 24-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C22H23NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 310.2408999999998 0 1 AuxInfo=1/0/N:12,10,5,6,22,23,20,21,8,9,17,18,14,15,25,4,24,19,16,7,13,11,3,2,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.2,17.3,18.3,19.3,21.3,22.3,23.1,24.1/rA:48OO1N1CCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C2HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;;s5s7;s6s7;s4;s1s2s7;s10;s1;s13;s13;;s14s16;s15s16;s16;s19;s19;s20;s21;s22s23;s3s24;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s14;s15;s17;s18;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19186.inp" -scrdir="/scratch/" chk=000171826-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000171826 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000175 0.000043 0.067192 0.024804 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.165321e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1869.9045656230 296 692 296 89 89 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 310.2408999999998 AuxInfo=1/0/N:12,10,5,6,22,23,20,21,8,9,17,18,14,15,25,4,24,19,16,7,13,11,3,2,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.2,17.3,18.3,19.3,21.3,22.3,23.1,24.1/rA:48OO1N1CCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C2HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;;s5s7;s6s7;s4;s1s2s7;s10;s1;s13;s13;;s14s16;s15s16;s16;s19;s19;s20;s21;s22s23;s3s24;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s14;s15;s17;s18;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.359237 0.000000 11.245390 12.079695 0.000000 5.418783 4.908823 16.606570 0.000000 4.799037 4.497802 15.926193 1.550112 0.000000 4.727852 4.535962 15.809373 1.550359 2.535301 0.000000 2.403699 2.467382 13.602437 3.020919 2.556700 2.555525 0.000000 3.544727 3.048715 14.501840 2.572611 1.545466 2.973945 1.555153 0.000000 3.450332 3.107971 14.374225 2.574591 2.978286 1.544692 1.558515 2.551965 0.000000 6.805887 6.455632 18.040180 1.549881 2.579388 2.551722 4.449762 3.957004 3.939795 0.000000 1.419959 1.248590 12.226651 4.406485 3.894002 3.887201 1.516911 2.522126 2.515286 5.898374 0.000000 7.850784 7.278195 19.035193 2.603970 3.168543 3.954197 5.480132 4.596825 5.173768 1.544787 6.855250 0.000000 1.426348 2.947600 9.827628 6.801559 6.167126 6.085696 3.784410 4.824292 4.721725 8.215895 2.527851 9.238669 0.000000 2.533815 2.896223 9.215457 7.482673 6.895155 6.852378 4.559931 5.428956 5.376492 8.978180 3.081392 9.912071 1.415729 0.000000 2.371264 4.330327 9.204029 7.711733 7.034320 6.906464 4.734223 5.826687 5.673142 9.021849 3.728833 10.107262 1.413946 2.458718 0.000000 4.263034 5.342546 6.984303 9.633766 8.975331 8.875480 6.622139 7.584878 7.467774 11.057670 5.285580 12.067935 2.843326 2.478256 2.462938 0.000000 3.782377 4.267203 7.816676 8.887879 8.278998 8.218727 5.944870 6.811236 6.739454 10.376319 4.484033 11.316870 2.429377 1.410564 2.810745 1.420837 0.000000 3.681783 5.338986 7.813315 9.078853 8.393212 8.263415 6.079489 7.129221 6.977181 10.412303 4.949970 11.484568 2.439348 2.835023 1.405094 1.423722 2.434947 0.000000 5.750477 6.735792 5.496070 11.118286 10.452695 10.347250 8.108909 9.050042 8.929181 12.545340 6.757031 13.551032 4.331558 3.840267 3.827148 1.488233 2.535098 2.534911 0.000000 6.624619 7.237376 4.915332 11.841556 11.278225 11.048238 8.886959 9.832032 9.567394 13.311477 7.459610 14.313405 5.210599 4.422462 4.953844 2.536038 3.034518 3.775232 1.424049 0.000000 6.572800 7.824690 4.914746 11.986494 11.220771 11.236086 8.966730 9.871650 9.891081 13.360157 7.707924 14.357976 5.211719 4.967916 4.412358 2.535447 3.773949 3.030607 1.424110 2.439713 0.000000 8.006593 8.625416 3.573274 13.246127 12.667186 12.446968 10.286400 11.217524 10.968303 14.714175 8.861231 15.713168 6.586782 5.815624 6.229805 3.830626 4.416670 4.957039 2.467056 1.405628 2.821676 0.000000 7.963523 9.126926 3.572506 13.376645 12.616017 12.614741 10.355847 11.252817 11.253194 14.758467 9.072602 15.754198 6.587705 6.243134 5.805748 3.830281 4.957217 4.412751 2.467163 2.821797 1.405633 2.453732 0.000000 8.610449 9.495517 2.635326 13.974182 13.299327 13.186824 10.967992 11.882575 11.757430 15.405333 9.600171 16.404538 7.192302 6.613204 6.601539 4.348978 5.229149 5.226834 2.860745 2.451094 2.450999 1.422718 1.422670 0.000000 10.048930 10.903233 1.196613 15.411157 14.733047 14.617985 12.406173 13.311726 13.185095 16.843763 11.033515 17.840524 8.631015 8.031157 8.019699 5.787690 6.637070 6.634155 4.299458 3.767745 3.767434 2.483473 2.483060 1.438713 0.000000 5.751680 4.766377 16.741719 1.113475 2.167079 2.167478 3.395100 2.812966 2.814660 2.169726 4.549321 2.795306 7.053748 7.538295 8.108672 9.828616 8.945519 9.425773 11.294205 11.908204 12.252709 13.310556 13.621532 14.124894 15.552708 0.000000 4.844650 5.066286 15.953984 2.178390 1.111182 2.817162 2.834200 2.184232 3.395560 2.790080 4.233864 3.496215 6.233085 7.146892 6.899957 9.021593 8.487630 8.281803 10.493072 11.425191 11.147735 12.799250 12.550932 13.331928 14.762826 3.083449 0.000000 5.639812 5.132144 16.580397 2.195265 1.106406 3.502662 3.508359 2.173013 3.981104 2.833647 4.688414 2.835206 6.946669 7.579319 7.847838 9.694135 8.947122 9.172101 11.151236 11.969713 11.902234 13.345792 13.285382 13.970549 15.394274 2.500292 1.779330 0.000000 5.544823 5.197567 16.398757 2.189106 3.499517 1.108050 3.513205 3.978379 2.178602 2.779033 4.687026 4.190148 6.832228 7.522513 7.660473 9.545744 8.861709 8.977983 10.992080 11.606784 11.937868 12.996466 13.294332 13.797502 15.216146 2.494785 3.828775 4.351246 0.000000 4.771126 5.101698 15.831678 2.180620 2.820098 1.110946 2.833868 3.393478 2.183122 2.765511 4.227529 4.251845 6.148846 7.103560 6.763659 8.917531 8.425913 8.144164 10.382990 11.187676 11.163433 12.571175 12.549152 13.214255 14.642406 3.085055 2.646713 3.834634 1.779053 0.000000 2.365053 3.314852 13.549334 3.409651 2.823086 2.817948 1.105725 2.186679 2.184162 4.615565 2.139446 5.731063 3.781575 4.835309 4.426914 6.589029 6.138254 5.826381 8.068749 8.979688 8.788345 10.357616 10.191146 10.919542 12.354955 4.060592 2.648998 3.824303 3.823941 2.644257 0.000000 3.989502 2.763914 14.597099 2.857075 2.189115 3.381235 2.177841 1.107576 2.814892 4.294974 2.719185 4.762898 5.121394 5.448758 6.292937 7.774147 6.828558 7.513014 9.207591 9.856501 10.133703 11.237078 11.482847 12.000668 13.416242 2.645009 3.102865 2.503420 4.205815 4.069944 3.089889 0.000000 3.518282 3.323879 14.124382 3.527414 2.187461 3.978547 2.194289 1.107074 3.515381 4.760862 2.775733 5.237270 4.672410 5.294571 5.583348 7.306009 6.602977 6.834425 8.736929 9.601910 9.454257 10.955819 10.826430 11.528265 12.943609 3.820056 2.504030 2.504540 5.026466 4.219480 2.512950 1.781132 0.000000 3.353030 3.415756 13.898850 3.530019 3.982766 2.188739 2.197586 3.514845 1.106963 4.736668 2.764226 6.088303 4.488792 5.201429 5.305211 7.095949 6.475045 6.559819 8.520882 9.132785 9.488032 10.514918 10.826249 11.306021 12.719355 3.822439 4.221439 5.028988 2.515372 2.503365 2.508331 3.823210 4.361553 0.000000 3.905867 2.833089 14.470215 2.855310 3.381962 2.186755 2.180556 2.813172 1.107762 4.275107 2.714659 5.332923 5.025016 5.398051 6.149841 7.659934 6.758127 7.367868 9.088784 9.588480 10.156362 10.984720 11.486501 11.876685 13.290509 2.642787 4.069239 4.205006 2.506764 3.100772 3.088418 2.622236 3.822379 1.783554 0.000000 6.812298 6.841438 18.033794 2.179477 2.807111 2.817227 4.593826 4.234965 4.242732 1.110387 6.104558 2.182895 8.238336 9.145940 8.889516 11.066292 10.515501 10.293923 12.549436 13.406109 13.269615 14.797510 14.673156 15.403092 16.839113 3.086514 2.558283 3.166054 3.171807 2.572306 4.489344 4.814132 4.902849 4.914471 4.818066 0.000000 7.327723 6.905039 18.487381 2.172982 3.519587 2.699684 5.004368 4.738995 4.163051 1.109496 6.402931 2.174099 8.715132 9.445315 9.529765 11.532829 10.835575 10.907229 13.012012 13.713381 13.880380 15.115838 15.268225 15.860200 17.294151 2.529734 3.768819 3.858433 2.462090 2.982104 5.213460 4.974933 5.648217 4.810718 4.409955 1.774843 0.000000 7.698195 7.216933 18.793955 2.919082 2.901734 4.366852 5.420814 4.333816 5.432015 2.208544 6.761483 1.105076 9.066237 9.757262 9.901451 11.863830 11.142866 11.265970 13.335776 14.157249 14.075851 15.543875 15.469666 16.173544 17.603563 3.208195 3.129912 2.280556 4.837521 4.574504 5.608889 4.577562 4.761510 6.403526 5.651507 2.540645 3.107666 0.000000 8.083302 7.185214 19.146120 2.852878 3.528878 4.242794 5.699100 4.745487 5.301614 2.198854 6.949588 1.106664 9.423539 9.952001 10.409533 12.219548 11.358879 11.756034 13.690466 14.363123 14.575274 15.761506 15.956440 16.526740 17.956150 2.589926 4.134317 3.102270 4.365695 4.785042 6.143216 4.650526 5.447445 6.263327 5.227848 3.109715 2.557748 1.786462 0.000000 8.824328 8.343987 20.044298 3.555294 4.179294 4.741940 6.465182 5.653104 6.083798 2.198121 7.879897 1.105463 10.228549 10.950196 11.041739 13.066662 12.353385 12.431566 14.552927 15.335395 15.335616 16.735998 16.736328 17.410831 18.848463 3.794860 4.339237 3.857975 4.836199 4.907522 6.628137 5.862934 6.267316 6.922716 6.286781 2.540630 2.491071 1.781624 1.786178 0.000000 2.819229 2.219909 9.919745 7.077574 6.555682 6.560845 4.341033 5.050435 5.059413 8.612690 2.827783 9.463273 2.182145 1.089928 3.447438 3.464794 2.180918 3.924917 4.715037 5.089074 5.908411 6.456110 7.123917 7.371314 8.756164 6.984582 6.969956 7.170048 7.187730 6.974778 4.856079 4.862885 5.007563 5.022307 4.875349 8.906501 9.058514 9.339662 9.393081 10.527583 0.000000 2.528770 4.798529 9.926813 7.467474 6.784090 6.624928 4.627783 5.754877 5.567655 8.660768 3.946156 9.791654 2.165427 3.439582 1.093872 3.460343 3.904363 2.183502 4.716348 5.907268 5.096477 7.125471 6.464810 7.377103 8.762849 8.003339 6.487957 7.638490 7.404324 6.313927 4.077991 6.391152 5.513479 5.173470 6.220845 8.403433 9.179454 9.577021 10.202356 10.665137 4.337986 0.000000 4.679049 4.706682 7.510363 9.521746 8.942276 8.913654 6.671912 7.434124 7.401339 11.042660 5.165971 11.920547 3.414993 2.156238 3.905862 2.181410 1.095564 3.432931 2.753330 2.763817 4.068890 4.053165 5.040142 5.045020 6.374028 9.467549 9.249898 9.547891 9.512241 9.220608 6.990707 7.306229 7.240055 7.181677 7.275101 11.265531 11.483093 11.756487 11.874217 12.979989 2.487801 4.999418 0.000000 4.530918 6.364433 7.508236 9.833394 9.135388 8.973340 6.881763 7.955445 7.769764 11.097838 5.873963 12.204297 3.425800 3.929768 2.159775 2.186789 3.434023 1.095188 2.756673 4.072659 2.763031 5.042243 4.051523 5.044889 6.372751 10.260652 8.916705 9.931865 9.685365 8.743011 6.494116 8.426700 7.629672 7.294346 8.249677 10.889572 11.592631 11.970810 12.545634 13.112259 5.019684 2.504062 4.349247 0.000000 6.381076 6.697997 5.726886 11.389339 10.925734 10.587453 8.513201 9.466347 9.072968 12.882489 7.053653 13.881079 5.023585 4.053996 5.032739 2.752047 2.762544 4.067727 2.183043 1.094922 3.435952 2.160920 3.916326 3.437319 4.641929 11.374226 11.163265 11.620297 11.080752 10.817161 8.721388 9.395571 9.332740 8.638424 8.991218 13.054527 13.230439 13.784513 13.863559 14.911756 4.550087 6.045486 2.269313 4.575498 0.000000 6.286061 7.777698 5.725845 11.655800 10.813209 10.941148 8.660280 9.529937 9.677762 12.973175 7.510796 13.958352 5.025970 5.047818 4.046918 2.751424 4.064727 2.757061 2.183370 3.436140 1.095000 3.916273 2.160726 3.437140 4.641360 12.005339 10.647666 11.484504 11.701205 10.782905 8.369925 9.894453 9.045102 9.308605 10.043891 12.807124 13.542162 13.626819 14.246058 14.909346 6.050857 4.560902 4.570522 2.266514 4.348328 0.000000 8.748813 9.157880 3.551466 13.862047 13.350568 13.053375 10.955050 11.883534 11.548052 15.349946 9.501591 16.343428 7.348466 6.457542 7.114379 4.709119 5.086512 5.902029 3.457649 2.174424 3.916134 1.094489 3.444870 2.180926 2.706118 13.857882 13.547229 14.023041 13.545477 13.240893 11.102668 11.824011 11.674768 11.083708 11.480711 15.490557 15.708085 16.213714 16.333799 17.375584 6.975390 8.042658 4.550993 6.049956 2.490459 5.010747 0.000000 8.679108 9.980147 3.550049 14.082226 13.262837 13.337399 11.070202 11.940250 12.025360 15.425383 9.847912 16.412126 7.349974 7.128174 6.449456 4.708663 5.901494 5.081508 3.457818 3.916268 2.174534 3.444863 1.094503 2.180851 2.705405 14.382586 13.128107 13.918195 14.050898 13.206302 10.826918 12.232249 11.455381 11.605685 12.320859 15.280344 15.968317 16.085364 16.664137 17.375417 8.042567 6.987016 6.047402 4.547768 5.010814 2.490254 4.348187 0.000000 C22H23NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 310.2408999999998 AuxInfo=1/0/N:12,10,5,6,22,23,20,21,8,9,17,18,14,15,25,4,24,19,16,7,13,11,3,2,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.2,17.3,18.3,19.3,21.3,22.3,23.1,24.1/rA:48OO1N1CCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C2HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;;s5s7;s6s7;s4;s1s2s7;s10;s1;s13;s13;;s14s16;s15s16;s16;s19;s19;s20;s21;s22s23;s3s24;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s14;s15;s17;s18;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3229550 0.0505328 0.0499666 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 19306 NPrTT= 98497 LenC2= 13719 LenP2D= 42463. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 5.87D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 267 268 268 268 268 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1055.48906021259 -1055.44620181844 0.042858394148 -1055.74290580257 -0.296703984126 -1055.75910381802 -0.016198015453 -1055.93047488085 -0.171371062834 -1055.93872829737 -0.008253416510 -1055.94203494445 -0.003306647087 -1055.94265764778 -0.000622703326 -1055.94271589699 -0.000058249211 -1055.94271952189 -0.000003624901 -1055.94304949141 -0.000329969519 -1055.94305505966 -0.000005568248 -1055.94305167921 0.000003380444 -1055.94305571579 -0.000004036581 -1055.94305586295 -0.000000147155 -1055.94305586593 -0.000000002981 -1055.94305586641 -0.000000000480 -1055.94305586645 -0.000000000035 -1055.94305586644 0.000000000003 -1055.94305587 19 1.050464072722e+03 -6.194964736868e+03 2.218653042657e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 285538 IEndB= 285538 NGot= 939524096 MDV= 939343111 LenX= 939343111 LenY= 939255054 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523316 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 580000000 NMat= 147 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 147 NMatS0= 147 NMatT0= 0 NMatD0= 147 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 1.84D-14 1.00D-09 XBig12= 1.02D+03 2.56D+01. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 1.84D-14 1.00D-09 XBig12= 4.20D+02 7.17D+00. 144 vectors produced by pass 2 Test12= 1.84D-14 1.00D-09 XBig12= 1.94D+00 1.91D-01. 144 vectors produced by pass 3 Test12= 1.84D-14 1.00D-09 XBig12= 1.79D-03 5.93D-03. 93 vectors produced by pass 4 Test12= 1.84D-14 1.00D-09 XBig12= 4.60D-07 7.09D-05. 12 vectors produced by pass 5 Test12= 1.84D-14 1.00D-09 XBig12= 5.85D-11 9.34D-07. 2 vectors produced by pass 6 Test12= 1.84D-14 1.00D-09 XBig12= 1.08D-14 9.72D-09. InvSVY: IOpt=1 It= 1 EMax= 6.39D-14 Solved reduced A of dimension 683 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 281.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 491.603 -0.304 205.907 -0.743 1.216 145.986 749.438 1.657 450.793 -3.945 13.485 237.642 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5512S 2017-09-24T16:05:37.000+02:00 -18.82834 -18.77580 -14.01813 -10.04203 -9.98636 -9.95891 -9.95096 -9.94400 -9.93628 -9.93614 -9.93516 -9.92944 -9.92919 -9.92660 -9.92514 -9.92502 -9.92395 -9.92121 -9.90448 -9.90276 -9.90152 -9.89669 -9.89554 -9.89334 -9.88432 -1.02404 -0.95479 -0.84021 -0.81287 -0.79452 -0.77019 -0.73869 -0.71924 -0.70464 -0.69637 -0.69004 -0.67704 -0.66123 -0.62326 -0.58978 -0.58681 -0.56888 -0.55908 -0.55425 -0.53273 -0.51671 -0.51357 -0.49950 -0.47666 -0.46356 -0.44932 -0.43250 -0.42476 -0.41930 -0.41675 -0.41231 -0.40549 -0.40227 -0.40133 -0.39205 -0.39177 -0.38357 -0.37671 -0.36985 -0.36720 -0.35979 -0.34828 -0.34238 -0.33931 -0.33737 -0.32849 -0.32690 -0.31681 -0.31674 -0.31063 -0.30746 -0.30394 -0.30296 -0.29774 -0.29615 -0.29056 -0.27727 -0.26911 -0.26103 -0.25410 -0.25312 -0.24617 -0.23703 -0.21436 -0.09793 -0.06580 -0.06384 -0.05457 -0.03114 -0.01631 0.02721 0.04833 0.07001 0.07891 0.08173 0.08210 0.08569 0.09272 0.09868 0.10152 0.10250 0.10398 0.11656 0.11936 0.12912 0.13018 0.13895 0.14031 0.14272 0.14675 0.15101 0.15227 0.15828 0.16120 0.16423 0.16757 0.17481 0.17977 0.18059 0.18553 0.18737 0.18775 0.19564 0.20090 0.20389 0.20519 0.20969 0.21590 0.21891 0.22217 0.22451 0.23403 0.23598 0.24830 0.25114 0.25616 0.25844 0.27525 0.27628 0.28214 0.28519 0.28852 0.29327 0.29616 0.30162 0.30834 0.31170 0.31490 0.31725 0.32218 0.32781 0.33508 0.33827 0.34322 0.34739 0.35077 0.35363 0.35548 0.35906 0.36196 0.36485 0.36541 0.37139 0.37382 0.37878 0.38331 0.39025 0.39843 0.40231 0.40503 0.40688 0.41390 0.41927 0.43465 0.43811 0.44082 0.44541 0.45311 0.45740 0.45987 0.46977 0.47534 0.47830 0.48069 0.49243 0.49917 0.50267 0.51174 0.51479 0.52356 0.52990 0.54031 0.55528 0.56455 0.58144 0.59248 0.61049 0.61402 0.61734 0.62424 0.63045 0.63210 0.64328 0.67234 0.68789 0.70239 0.71497 0.72734 0.73990 0.74700 0.76116 0.77329 0.78457 0.80177 0.82017 0.83200 0.84005 0.85248 0.88504 0.88916 0.90552 0.91775 0.93334 0.93667 0.95295 0.95561 0.96026 0.97183 0.98158 0.99347 0.99696 1.00835 1.01263 1.03046 1.03671 1.04411 1.05592 1.06253 1.06530 1.08515 1.09884 1.10276 1.14225 1.15545 1.16206 1.16820 1.18065 1.18718 1.19427 1.20199 1.20640 1.21923 1.23634 1.25913 1.28495 1.33506 1.33932 1.35001 1.36639 1.43591 1.44323 1.45259 1.47926 1.54631 1.70887 1.73741 22.24486 22.39766 22.40189 22.50104 22.50631 22.54804 22.55415 22.56077 22.58269 22.59496 22.59780 22.62871 22.64549 22.66743 22.67275 22.68451 22.69199 22.69474 22.70412 22.70858 22.75232 22.77716 31.48092 41.50798 41.54285 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.288206 -0.217667 -0.021269 0.047178 -0.457291 -0.449993 -0.137197 -0.464926 -0.462335 -0.404549 0.160115 -0.713189 0.366623 -0.327097 -0.425413 0.358531 -0.382527 -0.365387 0.355649 -0.377329 -0.380005 -0.381169 -0.380333 0.394043 -0.260233 0.192607 0.191345 0.215630 0.204963 0.193691 0.252733 0.225050 0.210232 0.211503 0.224651 0.195120 0.198434 0.219488 0.211182 0.216721 0.303700 0.258892 0.240789 0.242553 0.247106 0.245161 0.256396 0.256033 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O N C C C C C C C C C C C C C C C C C C C C C C -0.288206 -0.217667 -0.021269 0.239785 -0.050317 -0.051338 0.115536 -0.029645 -0.026180 -0.010995 0.160115 -0.065798 0.366623 -0.023397 -0.166521 0.358531 -0.141738 -0.122834 0.355649 -0.130223 -0.134845 -0.124773 -0.124300 0.394043 -0.260233 0.00000 -2.57525391e+00 6.50082135e-01 2.40721178e-01 4.91603088e+02 -3.04345931e-01 2.05907484e+02 -7.43173552e-01 1.21583439e+00 1.45986470e+02 -5.2068 -3.4820 -0.0013 0.0010 0.0014 8.4177 15.1830 19.7033 27.3921 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.1735 19.4926 27.1593 30.3531 53.9060 68.7474 74.0022 86.4753 107.3860 127.7770 131.5182 158.1978 167.3546 201.0670 217.0109 222.9294 243.3682 248.3178 272.4375 310.4082 328.3530 351.1640 384.2390 403.6784 412.0192 414.7060 423.5716 444.4260 454.1299 473.3403 515.3702 519.4506 534.5059 550.3675 573.4327 623.6452 639.3628 644.1266 690.1803 723.4565 727.9923 748.8872 749.6053 759.8474 788.4697 789.4814 794.5802 834.2385 844.3687 848.7611 858.1865 868.4568 900.1743 915.3363 918.4193 950.8945 961.9890 972.4497 979.6635 980.9403 982.5987 992.7630 1010.8371 1017.2315 1025.3566 1045.6885 1053.1813 1067.2422 1076.7499 1095.2968 1105.5521 1122.3909 1124.5820 1147.7011 1158.2405 1159.9003 1192.1953 1203.1733 1215.6177 1220.1230 1230.6434 1248.4842 1272.5686 1284.0806 1293.4230 1301.6095 1304.7268 1307.8579 1313.1355 1315.9944 1326.0591 1334.3145 1336.6682 1350.3863 1352.5267 1363.9400 1369.1249 1390.5402 1417.2631 1419.3298 1457.7003 1464.3402 1466.0754 1470.7307 1476.2872 1479.0236 1479.4199 1486.6247 1515.6310 1549.8575 1577.4386 1612.4893 1619.6317 1643.9837 2174.9110 2934.4784 2954.9857 2956.9062 2964.6297 2974.8280 2982.2396 2985.4398 3008.6942 3017.9520 3023.1011 3034.4757 3043.8674 3054.7946 3068.5154 3073.7354 3139.3275 3141.4291 3143.9938 3145.5552 3164.2826 3168.7657 3171.2805 3210.8931 3.5995 4.3817 6.7301 5.5430 6.0468 4.0072 5.6293 2.3652 4.5427 5.0017 5.4917 5.1426 4.3395 2.0839 2.6111 1.9288 2.0787 4.7222 5.9276 4.0651 4.2027 5.8443 2.7517 2.8741 2.8566 2.6976 4.2052 2.7028 3.2380 5.1870 6.3443 2.1539 3.4381 5.9774 2.6796 6.9374 6.5137 7.2436 8.3886 4.2929 4.8294 2.9066 1.8095 6.4168 1.4608 1.8367 6.3481 1.3976 1.3638 1.2514 1.9592 1.7388 1.3897 2.2062 3.9205 2.0815 1.3532 1.3750 1.5088 1.6660 1.4146 5.8065 2.9399 1.7284 2.3679 1.9048 1.9430 1.3239 3.1474 2.3042 2.3401 1.3753 1.4056 2.4276 2.2146 2.1123 1.5346 1.6732 1.3244 1.6150 1.4095 1.2383 1.2667 1.3120 3.0385 1.2207 1.3371 1.3285 1.3403 1.2405 1.3384 1.4175 2.9917 1.6021 1.5953 1.5263 8.0786 1.2119 4.1110 3.4200 1.0838 1.0859 1.0828 1.0743 1.0939 1.1194 1.9840 1.0575 2.8925 6.4027 7.4815 6.1599 6.3429 10.2809 12.6303 1.0809 1.0617 1.0628 1.0629 1.0366 1.0606 1.0611 1.1003 1.0863 1.0975 1.0964 1.1039 1.1009 1.0995 1.0994 1.0893 1.0892 1.0879 1.0889 1.0965 1.0977 1.0962 1.0944 0.0004 0.0010 0.0029 0.0030 0.0104 0.0112 0.0182 0.0104 0.0309 0.0481 0.0560 0.0758 0.0716 0.0496 0.0725 0.0565 0.0725 0.1716 0.2592 0.2308 0.2670 0.4246 0.2394 0.2759 0.2857 0.2733 0.4445 0.3145 0.3935 0.6847 0.9928 0.3424 0.5787 1.0668 0.5191 1.5897 1.5688 1.7707 2.3543 1.3238 1.5080 0.9604 0.5991 2.1828 0.5351 0.6745 2.3614 0.5731 0.5729 0.5312 0.8501 0.7727 0.6635 1.0891 1.9484 1.1089 0.7378 0.7661 0.8532 0.9445 0.8047 3.3718 1.7699 1.0537 1.4668 1.2272 1.2698 0.8884 2.1500 1.6286 1.6852 1.0208 1.0473 1.8840 1.7504 1.6743 1.2851 1.4271 1.1531 1.4165 1.2577 1.1372 1.2086 1.2746 2.9950 1.2185 1.3410 1.3389 1.3616 1.2658 1.3866 1.4869 3.1493 1.7213 1.7195 1.6730 8.9222 1.3807 4.8652 4.0592 1.3569 1.3719 1.3712 1.3691 1.4046 1.4427 2.5585 1.3770 3.9149 9.0615 10.9685 9.4366 9.8033 16.3711 35.2002 5.4842 5.4620 5.4748 5.5042 5.4049 5.5575 5.5721 5.8684 5.8292 5.9096 5.9483 6.0260 6.0531 6.0997 6.1201 6.3250 6.3329 6.3360 6.3479 6.4686 6.4943 6.4957 6.6476 0.0043 0.0118 1.1958 0.8434 0.9433 0.2161 0.3636 0.6385 2.3362 3.2741 0.9039 0.1410 0.9237 2.2036 0.2100 0.2908 2.2538 3.5899 0.8698 0.8619 6.7112 1.8613 1.2810 0.0758 0.2429 1.0712 0.0125 0.5823 0.5365 2.9316 6.2500 1.1800 17.7727 1.7260 9.7562 2.6114 0.9111 0.6674 2.9061 2.1117 5.0964 0.2644 3.6554 1.8333 0.4717 9.3650 0.1940 71.9568 73.9813 0.1259 10.4440 11.7561 12.5056 3.0395 47.3918 1.0827 2.5536 1.0451 80.7409 141.7931 49.7060 8.5112 2.2617 25.7858 7.1409 7.3466 7.0126 17.5227 636.1982 0.3285 2.9641 26.4195 5.4329 269.9716 24.5164 3.5119 15.7113 42.2604 3.9826 37.1218 9.6604 12.4126 8.8507 1.3874 24.2449 9.4962 4.2602 2.1509 102.0096 1.3976 0.4935 0.6339 1.6660 30.3768 1.3908 7.5338 12.1562 15.2608 13.4514 3.5329 1.9368 10.4364 2.1391 16.9200 25.1265 17.5244 151.7754 14.0361 8.5097 1.2821 9.6363 108.2919 6.3636 155.6905 79.8072 5.9473 1.9614 27.4399 99.4100 35.0984 23.6015 12.7392 11.4788 1.7632 67.5958 44.4254 9.9695 75.1660 58.6529 61.2305 4.3162 23.7240 4.9157 1.0569 13.2627 0.7523 4.6202 3.6169 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.03 -0.07 0.00 0.03 -0.10 0.00 -0.03 0.08 0.01 0.00 0.07 -0.05 -0.11 -0.02 0.06 0.13 0.02 0.00 0.03 -0.09 -0.05 -0.10 -0.04 0.06 0.13 0.01 0.01 0.00 0.08 0.00 0.03 -0.09 -0.04 -0.13 0.16 0.00 0.02 -0.05 0.00 0.04 -0.11 0.00 0.00 0.02 0.00 0.01 -0.02 0.00 0.03 -0.09 0.00 -0.01 0.04 0.00 0.00 0.00 -0.01 -0.02 -0.06 0.01 0.01 0.09 -0.01 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